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{
"id": "mp-680136",
"created_at": "2022-09-04T14:39:26.965172Z",
"structure_string": "Cd26 In52 Se108\n1.0\n17.512644 0.000000 0.000000\n0.000000 17.519995 0.000000\n0.000000 0.000000 18.372310\nCd In Se\n26 52 108\ndirect\n0.833858 0.333456 0.166288 Cd\n0.001384 0.834074 0.835492 Cd\n0.666142 0.833456 0.833712 Cd\n0.500086 0.333406 0.498805 Cd\n0.666698 0.167346 0.834165 Cd\n0.334557 0.501369 0.834776 Cd\n0.333858 0.166544 0.833712 Cd\n0.498616 0.334074 0.164508 Cd\n0.665443 0.498631 0.834776 Cd\n0.000086 0.166594 0.501195 Cd\n0.998616 0.165926 0.835492 Cd\n0.333302 0.832654 0.834165 Cd\n0.165443 0.001369 0.165224 Cd\n0.166142 0.666544 0.166288 Cd\n0.500000 0.000000 0.165828 Cd\n0.500000 0.000000 0.498898 Cd\n0.834557 0.998631 0.165224 Cd\n0.833302 0.667346 0.165835 Cd\n0.000000 0.500000 0.501102 Cd\n0.500000 0.500000 0.000141 Cd\n0.999914 0.833406 0.501195 Cd\n0.166698 0.332654 0.165835 Cd\n0.499914 0.666594 0.498805 Cd\n0.000000 0.000000 0.999859 Cd\n0.501384 0.665926 0.164508 Cd\n0.000000 0.500000 0.834172 Cd\n0.830442 0.834251 0.666041 In\n0.165676 0.165846 0.001061 In\n0.499931 0.166969 0.666900 In\n0.165849 0.834478 0.998803 In\n0.668412 0.664430 0.666403 In\n0.166999 0.499895 0.999906 In\n0.000000 0.000000 0.667200 In\n0.331588 0.335570 0.666403 In\n0.499850 0.833054 0.000137 In\n0.830541 0.167187 0.666333 In\n0.669397 0.000319 0.334144 In\n0.330442 0.665749 0.333959 In\n0.331407 0.001536 0.666437 In\n0.665676 0.334154 0.998939 In\n0.500000 0.500000 0.332800 In\n0.669459 0.667187 0.333667 In\n0.834151 0.165522 0.998803 In\n0.500150 0.166946 0.000137 In\n0.000069 0.333387 0.666282 In\n0.668550 0.331349 0.666560 In\n0.834324 0.834154 0.001061 In\n0.000150 0.333054 0.999863 In\n0.169558 0.165749 0.666041 In\n0.333001 0.999895 0.000094 In\n0.500069 0.833031 0.666900 In\n0.999931 0.666613 0.666282 In\n0.334151 0.334478 0.001197 In\n0.169459 0.832813 0.666333 In\n0.500000 0.500000 0.667397 In\n0.499931 0.833387 0.333718 In\n0.331450 0.668651 0.666560 In\n0.000000 0.000000 0.332603 In\n0.831407 0.498464 0.333563 In\n0.500069 0.166613 0.333718 In\n0.831588 0.164430 0.333597 In\n0.669558 0.334251 0.333959 In\n0.830603 0.500319 0.665856 In\n0.330603 0.999681 0.334144 In\n0.665849 0.665522 0.001197 In\n0.168550 0.168651 0.333440 In\n0.168593 0.501536 0.333563 In\n0.831450 0.831349 0.333440 In\n0.000069 0.666969 0.333100 In\n0.668593 0.998464 0.666437 In\n0.833001 0.500105 0.999906 In\n0.330541 0.332813 0.333667 In\n0.168412 0.835570 0.333597 In\n0.666999 0.000105 0.000094 In\n0.334324 0.665846 0.998939 In\n0.169397 0.499681 0.665856 In\n0.999931 0.333031 0.333100 In\n0.999850 0.666946 0.999863 In\n0.092992 0.407406 0.421621 Se\n0.573896 0.259292 0.755711 Se\n0.244945 0.921762 0.422891 Se\n0.074129 0.759226 0.088377 Se\n0.241412 0.592307 0.756221 Se\n0.592992 0.092594 0.578379 Se\n0.574217 0.592474 0.755881 Se\n0.091192 0.076506 0.754808 Se\n0.574022 0.925934 0.755429 Se\n0.907008 0.592594 0.421621 Se\n0.592554 0.241041 0.088717 Se\n0.592889 0.907366 0.422087 Se\n0.240939 0.074342 0.911370 Se\n0.740939 0.425658 0.088630 Se\n0.593227 0.240818 0.421860 Se\n0.425740 0.925629 0.911619 Se\n0.241780 0.925636 0.756850 Se\n0.408671 0.909506 0.245739 Se\n0.074260 0.425629 0.088381 Se\n0.426104 0.740708 0.755711 Se\n0.758685 0.592370 0.911289 Se\n0.758220 0.074364 0.756850 Se\n0.073896 0.240708 0.244289 Se\n0.906811 0.258918 0.421730 Se\n0.744758 0.244679 0.577233 Se\n0.592407 0.907577 0.088469 Se\n0.907173 0.073976 0.578501 Se\n0.258685 0.907630 0.088711 Se\n0.591329 0.090494 0.245739 Se\n0.074697 0.094108 0.089843 Se\n0.241891 0.258711 0.756346 Se\n0.593189 0.758918 0.578270 Se\n0.741780 0.574364 0.243150 Se\n0.907593 0.407577 0.911531 Se\n0.591192 0.423494 0.245192 Se\n0.258220 0.425636 0.243150 Se\n0.258588 0.092307 0.243779 Se\n0.408808 0.576506 0.245192 Se\n0.925303 0.905892 0.089843 Se\n0.926104 0.759292 0.244289 Se\n0.925978 0.425934 0.244571 Se\n0.259061 0.574342 0.088630 Se\n0.925871 0.240774 0.088377 Se\n0.407111 0.092634 0.422087 Se\n0.741891 0.241289 0.243654 Se\n0.408912 0.242452 0.245902 Se\n0.744945 0.578238 0.577109 Se\n0.407173 0.426024 0.421499 Se\n0.741412 0.907693 0.243779 Se\n0.407446 0.758959 0.088717 Se\n0.425783 0.407526 0.755881 Se\n0.407593 0.092423 0.088469 Se\n0.574697 0.405892 0.910157 Se\n0.074022 0.574066 0.244571 Se\n0.591088 0.757548 0.245902 Se\n0.907111 0.407366 0.577913 Se\n0.094214 0.925266 0.909842 Se\n0.908671 0.590494 0.754261 Se\n0.745893 0.913081 0.577069 Se\n0.407008 0.907406 0.578379 Se\n0.093112 0.074112 0.421440 Se\n0.255055 0.421762 0.577109 Se\n0.754107 0.413081 0.422931 Se\n0.425978 0.074066 0.755429 Se\n0.758588 0.407693 0.756221 Se\n0.906888 0.925888 0.421440 Se\n0.093189 0.741082 0.421730 Se\n0.758109 0.741289 0.756346 Se\n0.244758 0.255321 0.422767 Se\n0.905786 0.074734 0.909842 Se\n0.907446 0.741041 0.911283 Se\n0.425871 0.259226 0.911623 Se\n0.925740 0.574371 0.088381 Se\n0.759061 0.925658 0.911370 Se\n0.259056 0.240898 0.088090 Se\n0.908912 0.257548 0.754098 Se\n0.093227 0.259182 0.578140 Se\n0.574260 0.074371 0.911619 Se\n0.255242 0.755321 0.577233 Se\n0.755242 0.744679 0.422767 Se\n0.908808 0.923494 0.754808 Se\n0.406773 0.759182 0.421860 Se\n0.258109 0.758711 0.243654 Se\n0.091329 0.409506 0.754261 Se\n0.740944 0.759102 0.088090 Se\n0.241315 0.407630 0.911289 Se\n0.254107 0.086919 0.577069 Se\n0.925783 0.092474 0.244119 Se\n0.906773 0.740818 0.578140 Se\n0.592827 0.573976 0.421499 Se\n0.405786 0.425266 0.090158 Se\n0.759056 0.259102 0.911910 Se\n0.594214 0.574734 0.090158 Se\n0.593112 0.425888 0.578560 Se\n0.240944 0.740898 0.911910 Se\n0.755055 0.078238 0.422891 Se\n0.092407 0.592423 0.911531 Se\n0.074217 0.907526 0.244119 Se\n0.091088 0.742452 0.754098 Se\n0.406888 0.574112 0.578560 Se\n0.574129 0.740774 0.911623 Se\n0.092827 0.926024 0.578501 Se\n0.092554 0.258959 0.911283 Se\n0.741315 0.092370 0.088711 Se\n0.092889 0.592634 0.577913 Se\n0.245893 0.586919 0.422931 Se\n0.406811 0.241082 0.578270 Se\n0.425303 0.594108 0.910157 Se\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Cd",
"In",
"Se"
],
"chemical_system": "Cd-In-Se",
"density": 5.131806507604155,
"density_atomic": 0.032996166182298975,
"volume": 5637.018524284831,
"volume_molar": 18.251031731167057,
"formula_full": "Cd26 In52 Se108",
"formula_reduced": "Cd13(In13Se27)2",
"formula_anonymous": "A13B26C54",
"energy": -691.27940728,
"energy_per_atom": -3.7165559531182795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.30340728,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8772448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.234000Z",
"spacegroup": 18
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
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"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1196789",
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{
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Br\n0.929367 0.131206 0.660269 Br\n",
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{
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C\n0.091311 0.771059 0.575743 C\n0.591311 0.728941 0.924257 C\n0.908689 0.228941 0.424257 C\n0.641785 0.139085 0.446812 C\n0.858215 0.639085 0.946812 C\n0.358215 0.860915 0.553188 C\n0.141785 0.360915 0.053188 C\n0.714027 0.063161 0.322887 C\n0.785973 0.563161 0.822887 C\n0.285973 0.936839 0.677113 C\n0.214027 0.436839 0.177113 C\n0.544089 0.065658 0.338409 C\n0.955911 0.565658 0.838409 C\n0.455911 0.934342 0.661591 C\n0.044089 0.434342 0.161591 C\n0.651602 0.671265 0.372635 C\n0.848398 0.171265 0.872635 C\n0.348398 0.328735 0.627365 C\n0.151602 0.828735 0.127365 C\n0.702114 0.463961 0.462442 C\n0.797886 0.963961 0.962442 C\n0.297886 0.536039 0.537558 C\n0.202114 0.036039 0.037558 C\n0.792265 0.525784 0.339294 C\n0.707735 0.025784 0.839294 C\n0.207735 0.474216 0.660706 C\n0.292265 0.974216 0.160706 C\n0.382275 0.216189 0.435750 O\n0.117725 0.716189 0.935750 O\n0.617725 0.783811 0.564250 O\n0.882275 0.283811 0.064250 O\n0.463373 0.681197 0.426642 O\n0.036627 0.181197 0.926642 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"elements": [
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"density": 3.8908372948866976,
"density_atomic": 0.06039168816755043,
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"formula_full": "H24 Os20 Pt8 C68 O68",
"formula_reduced": "H6Os5Pt2(CO)17",
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"updated_at": "2021-11-28T01:37:16.440000Z",
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},
{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
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"elements": [
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"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
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"updated_at": "2021-11-28T01:37:54.872000Z",
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}
]
}